methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate

C29H33N3O5 — CID 156901651

About methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate

methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate (PubChem CID 156901651) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate
• PubChem CID: 156901651
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate
• SMILES: CCOc1ccccc1O[C@@H]1CCCN(c2cccc(NC(=O)Cc3ccc(CC(=O)OC)cc3)n2)C1
• InChI: InChI=1S/C29H33N3O5/c1-3-36-24-9-4-5-10-25(24)37-23-8-7-17-32(20-23)27-12-6-11-26(30-27)31-28(33)18-21-13-15-22(16-14-21)19-29(34)35-2/h4-6,9-16,23H,3,7-8,17-20H2,1-2H3,(H,30,31,33)/t23-/m1/s1
• InChIKey: OLYTXOUVEWBMBX-HSZRJFAPSA-N
• XLogP: 4.42
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate (CID 156901651) is methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate is CCOc1ccccc1O[C@@H]1CCCN(c2cccc(NC(=O)Cc3ccc(CC(=O)OC)cc3)n2)C1.

What is the InChIKey of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?

The InChIKey is OLYTXOUVEWBMBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-3-36-24-9-4-5-10-25(24)37-23-8-7-17-32(20-23)27-12-6-11-26(30-27)31-28(33)18-21-13-15-22(16-14-21)19-29(34)35-2/h4-6,9-16,23H,3,7-8,17-20H2,1-2H3,(H,30,31,33)/t23-/m1/s1.

What are the key properties of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?

methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate has a molecular weight of 503.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 156901651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).